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<div dir="auto">Ryd/au^2 ... as already stated in my previous reply </div>
<div dir="auto">Stefano</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Shubham Patel <spatelphy@iitkgp.ac.in><br>
<b>Sent:</b> Tuesday, April 15, 2025 5:45:37 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] unit mismatch between PH generated frequencies and manually generated eigenvalues</font>
<div> </div>
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<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">Hello again,<br>
<br>
Could anyone please tell?<br>
<br>
Sincerely,<br>
Shubham<br>
<br>
----- Original Message -----<br>
From: "Shubham Patel" <spatelphy@iitkgp.ac.in><br>
To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br>
Sent: Friday, April 11, 2025 3:28:53 PM<br>
Subject: Re: [QE-users] unit mismatch between PH generated frequencies and manually generated eigenvalues<br>
<br>
Hi,<br>
<br>
Could someone please tell what is the unit of dynamical matrix elements'. I have to do some post processing from the dynamical matrices and therefore I want to know the proper units of the elements.<br>
<br>
Thank you,<br>
Shubham<br>
<br>
----- Original Message -----<br>
From: "Shubham Patel" <spatelphy@iitkgp.ac.in><br>
To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br>
Sent: Wednesday, April 9, 2025 8:09:58 AM<br>
Subject: Re: [QE-users] unit mismatch between PH generated frequencies and manually generated eigenvalues<br>
<br>
Dear Kazume NISHIDATE,<br>
<br>
Thank you very much for your prompt reply. This is indeed correct what you observed. However, when I divide the y scale of right hand side figure with 0.005 it should return the left figure but it does not. Attaching the modified figure in the right most (dividing
with 0.005). Am I missing something?<br>
<br>
Thank you,<br>
Shubham<br>
<br>
----- Original Message -----<br>
From: "Kazume NISHIDATE" <nisidate@iwate-u.ac.jp><br>
To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br>
Sent: Wednesday, April 9, 2025 1:54:59 AM<br>
Subject: Re: [QE-users] unit mismatch between PH generated frequencies and manually generated eigenvalues<br>
<br>
Dear Shubham,<br>
<br>
I$B!G(Bm not an expert on the phonon calculation.<br>
But it may be in a wavelength unit.<br>
<br>
The bottom of the curve in the left-hand graph is around 25 meV.<br>
<br>
25 meV = 0.025 eV<br>
<br>
0.025 eV is around 50 micro m (wavelength).<br>
<a href="https://sherwingroup.itst.ucsb.edu/internal/unit-conversion/">https://sherwingroup.itst.ucsb.edu/internal/unit-conversion/</a><br>
<br>
= 50 x 10^(-6) m<br>
= 50 x 10^(-6) x 100 cm<br>
= 50 x 10^(-4) cm<br>
= 5 x 10^(-3) cm<br>
= 0.005 cm<br>
<br>
It is around the bottom of the curve in the right-hand graph.<br>
<br>
<br>
<br>
> 2025/04/09 0:03$B!"(BShubham Patel <spatelphy@iitkgp.ac.in>$B$N%a!<%k(B:<br>
> <br>
> Dear developers and users,<br>
> <br>
> I am trying to calculate the frequencies (freqs) using Quantum Espresso PHonon calculations as well as using dynamical matrices generated using matdyn.x. I find that there is a unit mismatch in the freqs which gives rise to a magnitude difference. In the
first case, I calculate phonon band structure using matdyn.x --> plotband.x. While in the second case I generate dynamical matrices using matdyn.x and then diagonalize the matrices along the kpath and generated exactly same band dispersion except the magnitude
on the y-axis (frequency range). Could anyone please tell what is this factor which brings the magnitude mismatch? I am also attaching a figure to compare.<br>
> <br>
> Thank you very much for any help.<br>
> <br>
> Sincerely,<br>
> Shubham<phdos_AZX_mimatch.pdf>__________________________________________________<br>
<br>
<br>
<br>
$B@>4[?t2j(B<br>
Kazume NISHIDATE Ph.D<br>
<br>
Department of Systems Innovation Engineering,<br>
Graduate School of Science and Engineering, Iwate University<br>
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN<br>
Phone:+81-19-621-6391<br>
kazume.nishidate@gmail.com, nisidate@iwate-u.ac.jp<br>
<a href="https://sites.google.com/site/nisidatelab/">https://sites.google.com/site/nisidatelab/</a><br>
<br>
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The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
users mailing list users@lists.quantum-espresso.org<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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